10,16-dihexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

C32H37O4P — CID 23110728

About 10,16-dihexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

10,16-dihexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide (PubChem CID 23110728) has the molecular formula C32H37O4P and a molecular weight of 516.62 g/mol. Its IUPAC name is 10,16-dihexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide.

Molecular Properties

• Compound Name: 10,16-dihexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
• PubChem CID: 23110728
• Molecular Formula: C32H37O4P
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.24
• IUPAC Name: 10,16-dihexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
• SMILES: CCCCCCc1cc2ccccc2c2c1OP(=O)(O)Oc1c(CCCCCC)cc3ccccc3c1-2
• InChI: InChI=1S/C32H37O4P/c1-3-5-7-9-17-25-21-23-15-11-13-19-27(23)29-30-28-20-14-12-16-24(28)22-26(18-10-8-6-4-2)32(30)36-37(33,34)35-31(25)29/h11-16,19-22H,3-10,17-18H2,1-2H3,(H,33,34)
• InChIKey: JDFLQJNRXFHGOR-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,16-dihexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?

The IUPAC name of 10,16-dihexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide (CID 23110728) is 10,16-dihexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide.

What is the SMILES notation for 10,16-dihexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?

The canonical SMILES for 10,16-dihexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide is CCCCCCc1cc2ccccc2c2c1OP(=O)(O)Oc1c(CCCCCC)cc3ccccc3c1-2.

What is the InChIKey of 10,16-dihexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?

The InChIKey is JDFLQJNRXFHGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37O4P/c1-3-5-7-9-17-25-21-23-15-11-13-19-27(23)29-30-28-20-14-12-16-24(28)22-26(18-10-8-6-4-2)32(30)36-37(33,34)35-31(25)29/h11-16,19-22H,3-10,17-18H2,1-2H3,(H,33,34).

What are the key properties of 10,16-dihexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?

10,16-dihexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide has a molecular weight of 516.62 g/mol, XLogP of 9.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,16-dihexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide is sourced from PubChem (CID 23110728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).